Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-
TL;DR: Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- (CAS 188637-89-0) is a chemical compound with molecular formula C29H31ClIN5O4S3 and molecular weight 771.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-[2-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
Also Known As: Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-, 3-[[2-[2-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
| Molecular Formula | C29H31ClIN5O4S3 |
|---|---|
| Molecular Weight | 771.03 g/mol |
| LogP | 1.1551 |
| Topological Polar Surface Area | 182.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 771.02716 |
| Heavy Atoms | 43 |
| Complexity | 966.0 |
Chemical Identifiers
| CAS Number | 188637-89-0 |
|---|---|
| SMILES | C[S+](C)CCCNC(=O)C1=CSC(=N1)C2=CSC(=N2)CCNC(=O)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)O)CCl.[I-] |
| InChIKey | YUOAWJWYVKOXCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- (CAS 188637-89-0), with molecular formula C29H31ClIN5O4S3 and molecular weight 771.03 g/mol. IUPAC: 3-[[2-[2-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoacetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide.
Chemical Property Profile of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-
Property Insights of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-
The XLogP value of 1.1551 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-. The TPSA of 182.0 Ų indicates high polarity, suggesting Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-?
The CAS number of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- is 188637-89-0.
What is the molecular formula of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-?
The molecular formula of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- is C29H31ClIN5O4S3.
What is the molecular weight of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-?
The molecular weight of Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- is 771.03 g/mol.
Where can I buy Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-?
You can request a quote for Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)-?
Yes, KEHONG BIO provides custom synthesis services for Sulfonium, (3-(((2'-(2-(((1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz(e)indol-3-yl)oxoacetyl)amino)ethyl)(2,4'-bithiazol)-4-yl)carbonyl)amino)propyl)dimethyl-, iodide, (S)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.